Vibrational Frequencies calculated at SVWN/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1090 |
1082 |
279.46 |
|
|
|
2 |
A' |
831 |
825 |
381.03 |
|
|
|
3 |
A' |
643 |
638 |
13.70 |
|
|
|
4 |
A' |
435 |
432 |
0.37 |
|
|
|
5 |
A' |
334 |
331 |
0.53 |
|
|
|
6 |
A' |
208 |
207 |
0.13 |
|
|
|
7 |
A" |
1155 |
1146 |
184.56 |
|
|
|
8 |
A" |
400 |
397 |
0.01 |
|
|
|
9 |
A" |
284 |
282 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2690.0 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 2668.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.404 |
|
|
|
2 |
Br |
0.112 |
|
|
|
3 |
Cl |
-0.057 |
|
|
|
4 |
F |
-0.230 |
|
|
|
5 |
F |
-0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.243 |
-0.315 |
0.000 |
0.397 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.247 |
-1.024 |
0.000 |
y |
-1.024 |
-45.203 |
0.000 |
z |
0.000 |
0.000 |
-47.242 |
|
Traceless |
| x | y | z |
x |
0.976 |
-1.024 |
0.000 |
y |
-1.024 |
1.042 |
0.000 |
z |
0.000 |
0.000 |
-2.018 |
|
Polar |
3z2-r2 | -4.035 |
x2-y2 | -0.044 |
xy | -1.024 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.454 |
-1.195 |
0.000 |
y |
-1.195 |
8.671 |
0.000 |
z |
0.000 |
0.000 |
6.611 |
<r2> (average value of r
2) Å
2
<r2> |
207.668 |
(<r2>)1/2 |
14.411 |